CAS RN: 951677-22-8
Herpetone
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS951677-22-8
- Purity/Analytical Methods: >99.0%
951677-22-8 / 2-[5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
Basic Information
CAS
951677-22-8
Multi CAS
Yes
Molecular Formula
C29H30O9
Molecular Weight
522.500000
Exact Mass
522.188983
InChI
InChI=1S/C29H30O9/c1-34-24-10-15(4-6-21(24)30)23(32)9-17-8-18(12-26(36-3)27(17)33)29-20-14-37-28(19(20)13-38-29)16-5-7-22(31)25(11-16)35-2/h4-8,10-12,19-20,28-31,33H,9,13-14H2,1-3H3/t19-,20-,28+,29+/m0/s1
InChIKey
NKRVXSJMQLQTTM-UGOBFYTOSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
136.38
TPSA
123.91
LogP / Solubility
WLOGP
4.33
MLOGP
3.85
XLogP3
3.2
Consensus LogP
3.79
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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